REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 7lyz_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.600 176.600 -0.001 0.000 0.988 1 K CA 0.000 56.258 56.287 -0.047 0.000 0.838 1 K CB 0.000 32.406 32.500 -0.157 0.000 1.064 2 V N 4.684 124.563 119.914 -0.058 0.000 2.378 2 V HA 0.450 4.564 4.120 -0.011 0.000 0.288 2 V C -0.527 175.552 176.094 -0.025 0.000 1.016 2 V CA -0.624 61.718 62.300 0.070 0.000 0.840 2 V CB 0.723 32.597 31.823 0.086 0.000 0.994 2 V HN 0.572 nan 8.190 nan 0.000 0.431 3 F N 2.498 122.507 119.950 0.099 0.000 2.418 3 F HA 0.577 5.106 4.527 0.003 0.000 0.341 3 F C 1.256 176.979 175.800 -0.130 0.000 1.120 3 F CA 0.354 58.350 58.000 -0.007 0.000 1.232 3 F CB 0.965 39.950 39.000 -0.025 0.000 1.175 3 F HN 0.535 nan 8.300 nan 0.000 0.569 4 G N 1.752 110.549 108.800 -0.006 0.000 2.400 4 G HA2 0.233 4.186 3.960 -0.011 0.000 0.301 4 G HA3 0.233 4.186 3.960 -0.011 0.000 0.301 4 G C 0.694 175.441 174.900 -0.255 0.000 1.154 4 G CA -0.635 44.385 45.100 -0.133 0.000 0.852 4 G HN 0.794 nan 8.290 nan 0.000 0.511 5 R N 0.703 120.967 120.500 -0.393 0.000 2.133 5 R HA -0.175 4.159 4.340 -0.011 0.000 0.247 5 R C 1.929 178.154 176.300 -0.125 0.000 1.151 5 R CA 2.223 58.118 56.100 -0.341 0.000 0.971 5 R CB -0.334 29.894 30.300 -0.120 0.000 0.866 5 R HN 0.565 nan 8.270 nan 0.000 0.447 6 c N -0.409 118.154 118.600 -0.063 0.000 2.507 6 c HA 0.053 4.617 4.570 -0.011 0.000 0.280 6 c C 2.362 176.452 174.090 -0.000 0.000 1.345 6 c CA 0.106 56.425 56.329 -0.017 0.000 1.736 6 c CB -0.372 42.133 42.510 -0.008 0.000 2.060 6 c HN 0.589 nan 8.230 nan 0.000 0.498 7 E N 0.647 120.865 120.200 0.029 0.000 2.409 7 E HA -0.164 4.179 4.350 -0.011 0.000 0.198 7 E C 1.848 178.541 176.600 0.154 0.000 1.024 7 E CA 0.651 57.109 56.400 0.097 0.000 0.861 7 E CB 0.018 29.793 29.700 0.125 0.000 0.788 7 E HN 0.567 nan 8.360 nan 0.000 0.521 8 L N -0.115 121.145 121.223 0.061 0.000 2.298 8 L HA 0.221 4.555 4.340 -0.011 0.000 0.209 8 L C 2.096 178.883 176.870 -0.138 0.000 1.084 8 L CA 1.425 56.170 54.840 -0.158 0.000 0.816 8 L CB -0.167 41.761 42.059 -0.219 0.000 0.967 8 L HN 0.070 nan 8.230 nan 0.000 0.460 9 A N -0.126 122.658 122.820 -0.060 0.000 1.873 9 A HA 0.001 4.314 4.320 -0.011 0.000 0.215 9 A C 2.384 179.947 177.584 -0.036 0.000 1.186 9 A CA 1.502 53.526 52.037 -0.022 0.000 0.616 9 A CB -1.054 17.957 19.000 0.018 0.000 0.823 9 A HN 0.494 nan 8.150 nan 0.000 0.442 10 A N -0.556 122.244 122.820 -0.033 0.000 2.014 10 A HA 0.298 4.612 4.320 -0.011 0.000 0.218 10 A C 2.332 179.865 177.584 -0.086 0.000 1.163 10 A CA 1.746 53.758 52.037 -0.042 0.000 0.652 10 A CB -0.620 18.369 19.000 -0.019 0.000 0.808 10 A HN 0.917 nan 8.150 nan 0.000 0.449 11 A N -0.986 121.777 122.820 -0.096 0.000 1.943 11 A HA 0.163 4.476 4.320 -0.011 0.000 0.213 11 A C 2.136 179.601 177.584 -0.198 0.000 1.181 11 A CA 1.193 53.138 52.037 -0.154 0.000 0.653 11 A CB -0.369 18.574 19.000 -0.095 0.000 0.833 11 A HN 0.450 nan 8.150 nan 0.000 0.451 12 M N -0.864 118.639 119.600 -0.161 0.000 2.254 12 M HA -0.066 4.408 4.480 -0.011 0.000 0.265 12 M C 2.116 178.321 176.300 -0.158 0.000 1.066 12 M CA 1.258 56.462 55.300 -0.161 0.000 1.123 12 M CB -0.094 32.400 32.600 -0.178 0.000 1.388 12 M HN 0.319 nan 8.290 nan 0.000 0.425 13 K N -0.205 120.117 120.400 -0.130 0.000 2.228 13 K HA -0.085 4.229 4.320 -0.011 0.000 0.202 13 K C 2.009 178.533 176.600 -0.127 0.000 1.051 13 K CA 0.762 56.991 56.287 -0.097 0.000 0.960 13 K CB 0.128 32.595 32.500 -0.056 0.000 0.743 13 K HN 0.169 nan 8.250 nan 0.000 0.458 14 R N -0.289 120.083 120.500 -0.213 0.000 2.096 14 R HA -0.114 4.219 4.340 -0.011 0.000 0.235 14 R C 0.840 176.968 176.300 -0.287 0.000 1.127 14 R CA 1.571 57.490 56.100 -0.301 0.000 0.968 14 R CB -0.040 29.956 30.300 -0.507 0.000 0.861 14 R HN 0.346 nan 8.270 nan 0.000 0.440 15 H N -1.688 117.311 119.070 -0.118 0.000 2.537 15 H HA 0.217 4.766 4.556 -0.012 0.000 0.295 15 H C 0.681 175.893 175.328 -0.194 0.000 1.054 15 H CA 0.069 56.023 56.048 -0.155 0.000 1.156 15 H CB 0.801 30.449 29.762 -0.191 0.000 1.468 15 H HN 0.478 nan 8.280 nan 0.000 0.551 16 G N 1.090 109.854 108.800 -0.059 0.000 2.203 16 G HA2 -0.324 3.630 3.960 -0.011 0.000 0.263 16 G HA3 -0.324 3.630 3.960 -0.011 0.000 0.263 16 G C 0.883 175.718 174.900 -0.108 0.000 1.012 16 G CA 0.437 45.501 45.100 -0.059 0.000 0.749 16 G HN 0.486 nan 8.290 nan 0.000 0.512 17 L N -0.379 120.708 121.223 -0.226 0.000 2.395 17 L HA 0.137 4.471 4.340 -0.011 0.000 0.218 17 L C 1.245 178.035 176.870 -0.133 0.000 1.130 17 L CA 0.307 54.882 54.840 -0.442 0.000 0.826 17 L CB 0.081 41.633 42.059 -0.845 0.000 0.941 17 L HN 0.170 nan 8.230 nan 0.000 0.451 18 D N 1.291 121.698 120.400 0.011 0.000 2.359 18 D HA -0.012 4.622 4.640 -0.011 0.000 0.250 18 D C 0.367 176.775 176.300 0.180 0.000 1.264 18 D CA 0.467 54.553 54.000 0.142 0.000 0.911 18 D CB -0.055 40.796 40.800 0.086 0.000 1.056 18 D HN 0.114 nan 8.370 nan 0.000 0.499 19 N N 2.767 121.637 118.700 0.283 0.000 3.041 19 N HA -0.250 4.484 4.740 -0.011 0.000 0.238 19 N C -0.915 174.733 175.510 0.230 0.000 1.005 19 N CA 0.021 53.203 53.050 0.219 0.000 0.919 19 N CB -1.288 37.270 38.487 0.119 0.000 1.104 19 N HN 0.464 nan 8.380 nan 0.000 0.551 20 Y N 2.507 122.940 120.300 0.222 0.000 2.480 20 Y HA 0.205 4.749 4.550 -0.009 0.000 0.341 20 Y C 1.170 177.241 175.900 0.285 0.000 1.031 20 Y CA 0.542 58.747 58.100 0.176 0.000 1.295 20 Y CB 0.373 38.874 38.460 0.068 0.000 1.162 20 Y HN 0.054 nan 8.280 nan 0.000 0.523 21 R N 3.988 124.305 120.500 -0.305 0.000 3.770 21 R HA -0.181 4.152 4.340 -0.011 0.000 0.305 21 R C 0.849 177.016 176.300 -0.221 0.000 1.184 21 R CA 0.872 56.831 56.100 -0.234 0.000 0.823 21 R CB -2.124 28.136 30.300 -0.066 0.000 1.285 21 R HN 1.474 nan 8.270 nan 0.000 0.499 22 G N -1.446 107.258 108.800 -0.161 0.000 2.136 22 G HA2 -0.359 3.594 3.960 -0.011 0.000 0.242 22 G HA3 -0.359 3.594 3.960 -0.011 0.000 0.242 22 G C -0.445 174.278 174.900 -0.294 0.000 0.989 22 G CA 0.403 45.362 45.100 -0.236 0.000 0.682 22 G HN 0.318 nan 8.290 nan 0.000 0.522 23 Y N 1.569 121.924 120.300 0.092 0.000 2.328 23 Y HA 0.574 5.118 4.550 -0.011 0.000 0.333 23 Y C 0.946 176.938 175.900 0.153 0.000 0.958 23 Y CA -0.669 57.435 58.100 0.008 0.000 1.167 23 Y CB 1.539 39.817 38.460 -0.304 0.000 1.151 23 Y HN 0.400 nan 8.280 nan 0.000 0.470 24 S N 3.226 119.070 115.700 0.240 0.000 2.572 24 S HA 0.042 4.505 4.470 -0.011 0.000 0.279 24 S C 1.396 176.175 174.600 0.298 0.000 1.341 24 S CA -0.698 57.645 58.200 0.237 0.000 1.043 24 S CB 0.703 64.002 63.200 0.164 0.000 0.887 24 S HN 0.950 nan 8.310 nan 0.000 0.516 25 L N 2.526 123.958 121.223 0.348 0.000 2.082 25 L HA -0.231 4.102 4.340 -0.011 0.000 0.223 25 L C 2.440 179.508 176.870 0.331 0.000 1.086 25 L CA 2.290 57.360 54.840 0.383 0.000 0.793 25 L CB -1.266 40.916 42.059 0.205 0.000 0.896 25 L HN 1.031 nan 8.230 nan 0.000 0.441 26 G N -1.274 107.662 108.800 0.227 0.000 2.471 26 G HA2 -0.267 3.687 3.960 -0.011 0.000 0.219 26 G HA3 -0.267 3.687 3.960 -0.011 0.000 0.219 26 G C 1.316 176.285 174.900 0.114 0.000 1.125 26 G CA 0.555 45.781 45.100 0.210 0.000 0.775 26 G HN 0.409 nan 8.290 nan 0.000 0.548 27 N N -0.173 118.544 118.700 0.028 0.000 2.309 27 N HA -0.065 4.668 4.740 -0.011 0.000 0.182 27 N C 1.704 177.008 175.510 -0.343 0.000 1.018 27 N CA 0.818 53.788 53.050 -0.134 0.000 0.876 27 N CB -0.123 38.205 38.487 -0.265 0.000 0.972 27 N HN 0.627 nan 8.380 nan 0.000 0.434 28 W N 0.210 121.448 121.300 -0.103 0.000 2.580 28 W HA 0.099 4.753 4.660 -0.011 0.000 0.287 28 W C 2.198 178.596 176.519 -0.202 0.000 1.175 28 W CA -0.281 56.925 57.345 -0.232 0.000 1.409 28 W CB -0.696 28.637 29.460 -0.211 0.000 1.101 28 W HN -0.246 nan 8.180 nan 0.000 0.558 29 V N 0.013 119.981 119.914 0.089 0.000 2.392 29 V HA -0.354 3.760 4.120 -0.011 0.000 0.249 29 V C 2.088 178.069 176.094 -0.188 0.000 1.059 29 V CA 1.732 64.039 62.300 0.012 0.000 1.051 29 V CB -1.354 30.518 31.823 0.081 0.000 0.658 29 V HN 0.435 nan 8.190 nan 0.000 0.455 30 c N 0.254 118.643 118.600 -0.351 0.000 2.466 30 c HA 0.037 4.600 4.570 -0.011 0.000 0.278 30 c C 3.091 177.051 174.090 -0.216 0.000 1.288 30 c CA 0.739 56.716 56.329 -0.587 0.000 1.722 30 c CB -1.113 41.129 42.510 -0.446 0.000 2.017 30 c HN 0.588 nan 8.230 nan 0.000 0.488 31 A N 0.088 122.834 122.820 -0.124 0.000 1.930 31 A HA 0.144 4.458 4.320 -0.011 0.000 0.217 31 A C 2.368 179.890 177.584 -0.104 0.000 1.175 31 A CA 2.001 53.986 52.037 -0.088 0.000 0.627 31 A CB -0.950 17.853 19.000 -0.328 0.000 0.815 31 A HN 0.755 nan 8.150 nan 0.000 0.443 32 A N -0.046 122.692 122.820 -0.137 0.000 2.014 32 A HA -0.026 4.288 4.320 -0.011 0.000 0.218 32 A C 2.008 179.464 177.584 -0.214 0.000 1.163 32 A CA 2.067 54.045 52.037 -0.098 0.000 0.652 32 A CB -0.289 18.701 19.000 -0.017 0.000 0.808 32 A HN 0.470 nan 8.150 nan 0.000 0.449 33 K N -0.411 119.787 120.400 -0.336 0.000 2.057 33 K HA 0.001 4.314 4.320 -0.011 0.000 0.206 33 K C 1.112 177.235 176.600 -0.795 0.000 1.050 33 K CA 1.688 57.485 56.287 -0.818 0.000 0.935 33 K CB -0.682 31.323 32.500 -0.824 0.000 0.715 33 K HN 0.382 nan 8.250 nan 0.000 0.439 34 F N 0.086 119.854 119.950 -0.303 0.000 2.698 34 F HA 0.227 4.749 4.527 -0.008 0.000 0.295 34 F C 2.002 177.731 175.800 -0.119 0.000 1.124 34 F CA 0.243 58.134 58.000 -0.182 0.000 1.426 34 F CB 0.271 39.190 39.000 -0.135 0.000 1.120 34 F HN 0.114 nan 8.300 nan 0.000 0.583 35 E N 0.126 120.340 120.200 0.024 0.000 2.075 35 E HA -0.083 4.261 4.350 -0.011 0.000 0.190 35 E C 1.939 178.532 176.600 -0.012 0.000 0.969 35 E CA 1.577 58.005 56.400 0.047 0.000 0.815 35 E CB 0.111 29.861 29.700 0.084 0.000 0.776 35 E HN 0.190 nan 8.360 nan 0.000 0.457 36 S N -1.894 113.751 115.700 -0.091 0.000 2.631 36 S HA 0.247 4.710 4.470 -0.011 0.000 0.246 36 S C 0.309 174.797 174.600 -0.186 0.000 1.068 36 S CA 0.185 58.331 58.200 -0.090 0.000 0.995 36 S CB 0.468 63.654 63.200 -0.022 0.000 0.944 36 S HN 0.218 nan 8.310 nan 0.000 0.529 37 N N 0.531 118.976 118.700 -0.425 0.000 2.989 37 N HA -0.149 4.584 4.740 -0.011 0.000 0.247 37 N C -0.687 174.444 175.510 -0.632 0.000 1.119 37 N CA 0.713 53.358 53.050 -0.675 0.000 0.755 37 N CB -2.223 36.071 38.487 -0.322 0.000 1.100 37 N HN 0.424 nan 8.380 nan 0.000 0.550 38 F N -3.197 116.761 119.950 0.013 0.000 3.018 38 F HA -0.254 4.266 4.527 -0.012 0.000 0.287 38 F C 0.600 176.483 175.800 0.139 0.000 0.813 38 F CA 0.468 58.522 58.000 0.090 0.000 1.209 38 F CB -2.013 37.069 39.000 0.136 0.000 1.321 38 F HN 0.339 nan 8.300 nan 0.000 0.477 39 N N 1.015 119.806 118.700 0.152 0.000 2.527 39 N HA 0.262 4.995 4.740 -0.011 0.000 0.236 39 N C 1.168 176.757 175.510 0.132 0.000 0.999 39 N CA 0.560 53.687 53.050 0.128 0.000 0.935 39 N CB 1.013 39.534 38.487 0.057 0.000 1.132 39 N HN 0.269 nan 8.380 nan 0.000 0.511 40 T N 0.349 115.009 114.554 0.178 0.000 3.035 40 T HA -0.077 4.266 4.350 -0.011 0.000 0.268 40 T C 1.098 175.878 174.700 0.133 0.000 1.109 40 T CA 1.105 63.306 62.100 0.169 0.000 1.119 40 T CB 0.049 69.049 68.868 0.219 0.000 0.900 40 T HN 0.488 nan 8.240 nan 0.000 0.503 41 Q N 0.216 120.082 119.800 0.110 0.000 2.282 41 Q HA 0.537 4.870 4.340 -0.011 0.000 0.206 41 Q C 0.724 176.774 176.000 0.084 0.000 0.878 41 Q CA -0.366 55.496 55.803 0.097 0.000 0.944 41 Q CB 0.398 29.182 28.738 0.076 0.000 1.100 41 Q HN 0.704 nan 8.270 nan 0.000 0.509 42 A N 1.019 123.882 122.820 0.072 0.000 2.483 42 A HA 0.323 4.637 4.320 -0.011 0.000 0.238 42 A C 0.206 177.803 177.584 0.021 0.000 1.070 42 A CA 0.383 52.443 52.037 0.038 0.000 0.770 42 A CB 0.210 19.226 19.000 0.026 0.000 1.008 42 A HN 0.250 nan 8.150 nan 0.000 0.497 43 T N 0.255 114.790 114.554 -0.032 0.000 2.952 43 T HA 0.654 4.998 4.350 -0.011 0.000 0.305 43 T C -1.036 173.590 174.700 -0.124 0.000 1.064 43 T CA -1.122 60.892 62.100 -0.142 0.000 1.008 43 T CB 1.342 70.134 68.868 -0.128 0.000 1.078 43 T HN 0.592 nan 8.240 nan 0.000 0.459 44 N N 1.477 120.075 118.700 -0.170 0.000 2.265 44 N HA 0.601 5.335 4.740 -0.011 0.000 0.300 44 N C -1.078 174.357 175.510 -0.126 0.000 1.148 44 N CA -0.907 52.083 53.050 -0.101 0.000 0.772 44 N CB 2.530 40.985 38.487 -0.053 0.000 1.434 44 N HN 0.776 nan 8.380 nan 0.000 0.481 45 R N 1.277 121.735 120.500 -0.071 0.000 2.415 45 R HA 0.331 4.665 4.340 -0.011 0.000 0.292 45 R C -0.658 175.628 176.300 -0.024 0.000 1.295 45 R CA -0.391 55.675 56.100 -0.056 0.000 1.137 45 R CB -0.241 30.034 30.300 -0.042 0.000 1.135 45 R HN 0.572 nan 8.270 nan 0.000 0.560 46 N N -0.053 118.640 118.700 -0.013 0.000 2.231 46 N HA -0.093 4.641 4.740 -0.011 0.000 0.235 46 N C 1.102 176.616 175.510 0.006 0.000 1.322 46 N CA 1.013 54.067 53.050 0.006 0.000 0.855 46 N CB 0.287 38.788 38.487 0.023 0.000 1.029 46 N HN 0.639 nan 8.380 nan 0.000 0.447 47 T N -1.652 112.909 114.554 0.012 0.000 2.671 47 T HA -0.142 4.201 4.350 -0.011 0.000 0.250 47 T C 1.243 175.946 174.700 0.005 0.000 1.068 47 T CA 1.058 63.163 62.100 0.008 0.000 1.177 47 T CB -0.795 68.080 68.868 0.011 0.000 0.876 47 T HN 0.661 nan 8.240 nan 0.000 0.405 48 D N 2.310 122.714 120.400 0.006 0.000 2.424 48 D HA -0.017 4.617 4.640 -0.011 0.000 0.221 48 D C 1.620 177.913 176.300 -0.012 0.000 0.978 48 D CA 1.264 55.262 54.000 -0.003 0.000 0.971 48 D CB -1.030 39.770 40.800 -0.000 0.000 0.869 48 D HN 0.901 nan 8.370 nan 0.000 0.506 49 G N -0.433 108.364 108.800 -0.004 0.000 2.201 49 G HA2 -0.257 3.697 3.960 -0.011 0.000 0.212 49 G HA3 -0.257 3.697 3.960 -0.011 0.000 0.212 49 G C 0.418 175.322 174.900 0.006 0.000 0.994 49 G CA 0.404 45.502 45.100 -0.005 0.000 0.644 49 G HN 0.809 nan 8.290 nan 0.000 0.508 50 S N -0.677 115.030 115.700 0.013 0.000 2.671 50 S HA 0.854 5.318 4.470 -0.011 0.000 0.272 50 S C -0.072 174.550 174.600 0.035 0.000 1.174 50 S CA 0.469 58.694 58.200 0.041 0.000 1.004 50 S CB 2.343 65.577 63.200 0.056 0.000 1.077 50 S HN 0.782 nan 8.310 nan 0.000 0.553 51 T N 0.465 115.048 114.554 0.048 0.000 2.885 51 T HA 0.433 4.777 4.350 -0.011 0.000 0.322 51 T C -2.090 172.499 174.700 -0.185 0.000 1.387 51 T CA -0.697 61.331 62.100 -0.121 0.000 1.041 51 T CB 1.613 70.354 68.868 -0.212 0.000 1.287 51 T HN 0.673 nan 8.240 nan 0.000 0.491 52 D N 1.225 121.434 120.400 -0.319 0.000 2.248 52 D HA 0.519 5.152 4.640 -0.011 0.000 0.246 52 D C -1.108 174.979 176.300 -0.355 0.000 1.027 52 D CA -0.083 53.827 54.000 -0.150 0.000 0.853 52 D CB 1.665 42.449 40.800 -0.028 0.000 1.243 52 D HN 0.408 nan 8.370 nan 0.000 0.462 53 Y N -0.159 120.196 120.300 0.092 0.000 2.442 53 Y HA 0.496 5.039 4.550 -0.012 0.000 0.344 53 Y C 1.024 176.972 175.900 0.080 0.000 0.976 53 Y CA -0.419 57.729 58.100 0.079 0.000 1.040 53 Y CB 2.279 40.783 38.460 0.074 0.000 1.228 53 Y HN 0.667 nan 8.280 nan 0.000 0.451 54 G N 1.618 110.553 108.800 0.225 0.000 2.632 54 G HA2 -0.320 3.633 3.960 -0.011 0.000 0.224 54 G HA3 -0.320 3.633 3.960 -0.011 0.000 0.224 54 G C 0.372 175.344 174.900 0.120 0.000 1.341 54 G CA 0.105 45.301 45.100 0.160 0.000 0.880 54 G HN 0.822 nan 8.290 nan 0.000 0.566 55 I N -0.937 119.697 120.570 0.107 0.000 2.546 55 I HA 0.117 4.280 4.170 -0.011 0.000 0.255 55 I C 2.084 178.237 176.117 0.060 0.000 1.163 55 I CA 1.619 62.967 61.300 0.081 0.000 1.457 55 I CB -0.039 38.004 38.000 0.072 0.000 1.092 55 I HN 0.383 nan 8.210 nan 0.000 0.434 56 L N -0.274 121.007 121.223 0.098 0.000 2.672 56 L HA 0.290 4.624 4.340 -0.011 0.000 0.236 56 L C 0.232 177.271 176.870 0.281 0.000 1.092 56 L CA 0.535 55.464 54.840 0.149 0.000 0.887 56 L CB -0.330 41.830 42.059 0.168 0.000 1.168 56 L HN 0.274 nan 8.230 nan 0.000 0.502 57 Q N 0.820 120.746 119.800 0.211 0.000 2.440 57 Q HA -0.163 4.171 4.340 -0.011 0.000 0.325 57 Q C -0.369 175.753 176.000 0.204 0.000 1.454 57 Q CA 0.593 56.509 55.803 0.190 0.000 0.828 57 Q CB -2.017 26.815 28.738 0.156 0.000 1.104 57 Q HN 0.344 nan 8.270 nan 0.000 0.358 58 I N 1.079 121.781 120.570 0.219 0.000 2.396 58 I HA 0.184 4.348 4.170 -0.011 0.000 0.292 58 I C 1.173 177.483 176.117 0.322 0.000 0.999 58 I CA -0.384 61.036 61.300 0.199 0.000 1.310 58 I CB 0.911 38.995 38.000 0.140 0.000 1.404 58 I HN 0.184 nan 8.210 nan 0.000 0.496 59 N N 3.586 122.519 118.700 0.388 0.000 2.470 59 N HA 0.000 4.734 4.740 -0.011 0.000 0.268 59 N C 1.003 176.767 175.510 0.423 0.000 1.136 59 N CA 0.013 53.306 53.050 0.405 0.000 0.961 59 N CB 1.247 39.990 38.487 0.427 0.000 1.067 59 N HN 0.731 nan 8.380 nan 0.000 0.468 60 S N 3.428 119.318 115.700 0.317 0.000 2.481 60 S HA -0.108 4.355 4.470 -0.011 0.000 0.231 60 S C 1.644 176.286 174.600 0.069 0.000 0.996 60 S CA 0.495 58.829 58.200 0.224 0.000 0.942 60 S CB 0.059 63.409 63.200 0.250 0.000 0.768 60 S HN 0.707 nan 8.310 nan 0.000 0.520 61 R N -0.571 119.916 120.500 -0.021 0.000 2.240 61 R HA 0.143 4.477 4.340 -0.011 0.000 0.203 61 R C 1.027 176.993 176.300 -0.556 0.000 1.011 61 R CA 0.780 56.691 56.100 -0.315 0.000 1.007 61 R CB -0.016 30.000 30.300 -0.473 0.000 0.911 61 R HN 0.578 nan 8.270 nan 0.000 0.468 62 W N -2.010 119.086 121.300 -0.341 0.000 3.033 62 W HA 0.263 4.916 4.660 -0.012 0.000 0.250 62 W C 1.237 177.397 176.519 -0.599 0.000 1.105 62 W CA -0.388 56.527 57.345 -0.716 0.000 1.655 62 W CB -0.470 28.142 29.460 -1.413 0.000 1.001 62 W HN -0.021 nan 8.180 nan 0.000 0.653 63 W N 0.151 121.588 121.300 0.228 0.000 2.640 63 W HA 0.213 4.867 4.660 -0.010 0.000 0.271 63 W C 0.989 177.547 176.519 0.066 0.000 1.218 63 W CA 0.434 57.854 57.345 0.125 0.000 1.382 63 W CB -0.463 29.061 29.460 0.106 0.000 1.067 63 W HN -0.272 nan 8.180 nan 0.000 0.590 64 c N -1.169 117.573 118.600 0.237 0.000 3.307 64 c HA 0.664 5.227 4.570 -0.011 0.000 0.350 64 c C -0.687 173.424 174.090 0.036 0.000 1.549 64 c CA -1.191 55.204 56.329 0.110 0.000 1.396 64 c CB 1.058 43.606 42.510 0.063 0.000 1.970 64 c HN 0.152 nan 8.230 nan 0.000 0.441 65 N N 0.835 119.528 118.700 -0.012 0.000 2.573 65 N HA 0.396 5.130 4.740 -0.011 0.000 0.262 65 N C -0.301 175.176 175.510 -0.055 0.000 1.029 65 N CA -0.114 52.921 53.050 -0.026 0.000 0.882 65 N CB 0.812 39.286 38.487 -0.022 0.000 1.204 65 N HN 0.819 nan 8.380 nan 0.000 0.519 66 D N 2.036 122.411 120.400 -0.041 0.000 2.433 66 D HA 0.187 4.821 4.640 -0.011 0.000 0.211 66 D C 1.168 177.465 176.300 -0.006 0.000 1.114 66 D CA 0.329 54.303 54.000 -0.043 0.000 0.837 66 D CB -0.305 40.494 40.800 -0.001 0.000 0.984 66 D HN 0.616 nan 8.370 nan 0.000 0.505 67 G N 2.231 111.026 108.800 -0.008 0.000 2.175 67 G HA2 -0.398 3.556 3.960 -0.011 0.000 0.265 67 G HA3 -0.398 3.556 3.960 -0.011 0.000 0.265 67 G C 0.959 175.858 174.900 -0.002 0.000 0.979 67 G CA 0.659 45.753 45.100 -0.009 0.000 0.663 67 G HN 0.633 nan 8.290 nan 0.000 0.533 68 R N -0.745 119.763 120.500 0.013 0.000 2.565 68 R HA 0.342 4.675 4.340 -0.011 0.000 0.347 68 R C -0.375 175.932 176.300 0.011 0.000 1.010 68 R CA 0.245 56.354 56.100 0.014 0.000 1.126 68 R CB 0.275 30.594 30.300 0.030 0.000 1.331 68 R HN 0.180 nan 8.270 nan 0.000 0.552 69 T N 4.191 118.747 114.554 0.003 0.000 2.788 69 T HA 0.359 4.702 4.350 -0.011 0.000 0.296 69 T C -2.347 172.322 174.700 -0.051 0.000 1.009 69 T CA -1.462 60.629 62.100 -0.014 0.000 0.949 69 T CB 2.023 70.892 68.868 0.003 0.000 0.946 69 T HN 0.137 nan 8.240 nan 0.000 0.453 70 P HA 0.219 nan 4.420 nan 0.000 0.288 70 P C 1.025 178.247 177.300 -0.130 0.000 1.291 70 P CA -0.099 62.953 63.100 -0.081 0.000 0.766 70 P CB 0.174 31.833 31.700 -0.069 0.000 1.242 71 G N -0.995 107.719 108.800 -0.144 0.000 2.280 71 G HA2 -0.278 3.676 3.960 -0.011 0.000 0.282 71 G HA3 -0.278 3.676 3.960 -0.011 0.000 0.282 71 G C 0.481 175.221 174.900 -0.266 0.000 1.000 71 G CA 0.745 45.721 45.100 -0.207 0.000 0.751 71 G HN 0.768 nan 8.290 nan 0.000 0.515 72 S N -0.637 114.945 115.700 -0.196 0.000 2.510 72 S HA 0.578 5.042 4.470 -0.011 0.000 0.279 72 S C 0.918 175.416 174.600 -0.170 0.000 1.284 72 S CA -0.122 57.966 58.200 -0.186 0.000 1.059 72 S CB 0.580 63.714 63.200 -0.110 0.000 0.901 72 S HN 0.565 nan 8.310 nan 0.000 0.491 73 R N 2.954 123.334 120.500 -0.200 0.000 2.810 73 R HA 0.476 4.809 4.340 -0.011 0.000 0.245 73 R C -0.003 176.246 176.300 -0.085 0.000 1.168 73 R CA -0.564 55.450 56.100 -0.143 0.000 1.096 73 R CB 0.842 31.037 30.300 -0.176 0.000 1.259 73 R HN 0.819 nan 8.270 nan 0.000 0.518 74 N N 1.214 119.893 118.700 -0.036 0.000 2.666 74 N HA 0.044 4.777 4.740 -0.011 0.000 0.253 74 N C -0.243 175.301 175.510 0.057 0.000 1.621 74 N CA 0.014 53.074 53.050 0.017 0.000 0.785 74 N CB 0.487 38.979 38.487 0.008 0.000 1.332 74 N HN 0.259 nan 8.380 nan 0.000 0.514 75 L N 0.258 121.534 121.223 0.089 0.000 2.191 75 L HA 0.007 4.340 4.340 -0.011 0.000 0.212 75 L C 1.830 178.843 176.870 0.238 0.000 1.103 75 L CA 1.317 56.254 54.840 0.162 0.000 0.769 75 L CB -0.648 41.509 42.059 0.163 0.000 0.908 75 L HN 0.605 nan 8.230 nan 0.000 0.438 76 c N -1.199 117.551 118.600 0.250 0.000 2.912 76 c HA 0.248 4.811 4.570 -0.011 0.000 0.274 76 c C 1.332 175.479 174.090 0.094 0.000 1.248 76 c CA -0.483 55.953 56.329 0.178 0.000 1.694 76 c CB -0.874 41.745 42.510 0.182 0.000 2.024 76 c HN 0.677 nan 8.230 nan 0.000 0.605 77 N N 0.181 118.929 118.700 0.080 0.000 2.776 77 N HA -0.174 4.559 4.740 -0.011 0.000 0.249 77 N C -0.886 174.640 175.510 0.026 0.000 1.111 77 N CA 0.571 53.646 53.050 0.042 0.000 0.711 77 N CB -1.089 37.417 38.487 0.032 0.000 1.065 77 N HN 0.487 nan 8.380 nan 0.000 0.556 78 I N 0.897 121.486 120.570 0.032 0.000 2.545 78 I HA 0.473 4.636 4.170 -0.011 0.000 0.292 78 I C -2.151 173.958 176.117 -0.013 0.000 1.040 78 I CA -2.059 59.246 61.300 0.007 0.000 1.068 78 I CB 2.033 40.039 38.000 0.011 0.000 1.251 78 I HN -0.142 nan 8.210 nan 0.000 0.424 79 P HA 0.083 nan 4.420 nan 0.000 0.271 79 P C 0.510 177.729 177.300 -0.135 0.000 1.218 79 P CA -0.055 63.000 63.100 -0.074 0.000 0.780 79 P CB 0.725 32.385 31.700 -0.067 0.000 0.901 80 c N 1.294 119.746 118.600 -0.246 0.000 2.419 80 c HA -0.091 4.472 4.570 -0.011 0.000 0.283 80 c C 2.751 176.533 174.090 -0.513 0.000 1.373 80 c CA 1.644 57.678 56.329 -0.490 0.000 1.781 80 c CB -1.890 40.001 42.510 -1.032 0.000 1.886 80 c HN 0.693 nan 8.230 nan 0.000 0.520 81 S N 1.027 116.534 115.700 -0.322 0.000 2.522 81 S HA 0.121 4.585 4.470 -0.011 0.000 0.227 81 S C 1.739 176.293 174.600 -0.075 0.000 0.986 81 S CA 0.913 59.011 58.200 -0.170 0.000 0.929 81 S CB -0.288 62.853 63.200 -0.097 0.000 0.769 81 S HN 0.577 nan 8.310 nan 0.000 0.529 82 A N 1.543 124.319 122.820 -0.074 0.000 2.119 82 A HA 0.322 4.635 4.320 -0.011 0.000 0.217 82 A C 1.960 179.535 177.584 -0.016 0.000 1.153 82 A CA 0.609 52.626 52.037 -0.034 0.000 0.692 82 A CB -0.650 18.328 19.000 -0.035 0.000 0.799 82 A HN 0.581 nan 8.150 nan 0.000 0.458 83 L N -1.066 120.145 121.223 -0.019 0.000 2.554 83 L HA 0.113 4.446 4.340 -0.011 0.000 0.226 83 L C 1.344 178.262 176.870 0.080 0.000 1.137 83 L CA 0.317 55.176 54.840 0.032 0.000 0.863 83 L CB -0.084 42.009 42.059 0.056 0.000 0.985 83 L HN 0.307 nan 8.230 nan 0.000 0.451 84 L N -1.202 120.063 121.223 0.071 0.000 2.808 84 L HA 0.188 4.521 4.340 -0.011 0.000 0.246 84 L C 1.298 178.217 176.870 0.081 0.000 1.153 84 L CA -0.191 54.710 54.840 0.101 0.000 0.956 84 L CB 0.243 42.376 42.059 0.123 0.000 1.270 84 L HN 0.216 nan 8.230 nan 0.000 0.528 85 S N -1.309 114.430 115.700 0.064 0.000 2.652 85 S HA 0.160 4.624 4.470 -0.011 0.000 0.267 85 S C 1.218 175.873 174.600 0.092 0.000 1.201 85 S CA -0.115 58.122 58.200 0.061 0.000 0.996 85 S CB 1.527 64.752 63.200 0.042 0.000 1.054 85 S HN 0.103 nan 8.310 nan 0.000 0.561 86 S N 0.261 116.014 115.700 0.088 0.000 2.478 86 S HA 0.114 4.577 4.470 -0.011 0.000 0.222 86 S C 0.404 175.126 174.600 0.203 0.000 1.008 86 S CA 0.077 58.350 58.200 0.122 0.000 0.928 86 S CB -0.362 62.867 63.200 0.047 0.000 0.781 86 S HN 0.801 nan 8.310 nan 0.000 0.518 87 D N 1.777 122.264 120.400 0.144 0.000 2.264 87 D HA 0.138 4.772 4.640 -0.011 0.000 0.250 87 D C 0.755 177.119 176.300 0.106 0.000 1.113 87 D CA -0.400 53.692 54.000 0.154 0.000 0.871 87 D CB 0.972 41.825 40.800 0.089 0.000 1.167 87 D HN 0.280 nan 8.370 nan 0.000 0.447 88 I N 0.780 121.404 120.570 0.090 0.000 3.810 88 I HA 0.060 4.223 4.170 -0.011 0.000 0.322 88 I C 1.295 177.307 176.117 -0.174 0.000 1.288 88 I CA -0.422 60.858 61.300 -0.034 0.000 1.143 88 I CB 0.001 37.934 38.000 -0.111 0.000 1.012 88 I HN 0.101 nan 8.210 nan 0.000 0.423 89 T N 1.899 116.315 114.554 -0.230 0.000 2.595 89 T HA -0.211 4.133 4.350 -0.011 0.000 0.264 89 T C 2.214 176.755 174.700 -0.265 0.000 1.058 89 T CA 2.264 64.115 62.100 -0.415 0.000 1.166 89 T CB -0.339 68.355 68.868 -0.289 0.000 0.863 89 T HN 0.622 nan 8.240 nan 0.000 0.415 90 A N 1.097 123.828 122.820 -0.149 0.000 1.927 90 A HA -0.185 4.129 4.320 -0.011 0.000 0.220 90 A C 2.606 180.132 177.584 -0.096 0.000 1.185 90 A CA 2.411 54.389 52.037 -0.099 0.000 0.639 90 A CB -0.998 17.970 19.000 -0.053 0.000 0.820 90 A HN 0.455 nan 8.150 nan 0.000 0.451 91 S N -1.276 114.368 115.700 -0.092 0.000 2.406 91 S HA -0.037 4.427 4.470 -0.011 0.000 0.228 91 S C 1.857 176.383 174.600 -0.125 0.000 1.020 91 S CA 1.054 59.213 58.200 -0.068 0.000 0.965 91 S CB -0.199 62.977 63.200 -0.039 0.000 0.798 91 S HN 0.335 nan 8.310 nan 0.000 0.488 92 V N 2.670 122.459 119.914 -0.208 0.000 2.323 92 V HA -0.112 4.001 4.120 -0.011 0.000 0.244 92 V C 2.146 178.064 176.094 -0.293 0.000 1.041 92 V CA 1.382 63.505 62.300 -0.294 0.000 1.025 92 V CB -0.596 31.010 31.823 -0.361 0.000 0.656 92 V HN 0.413 nan 8.190 nan 0.000 0.451 93 N N -0.550 117.997 118.700 -0.254 0.000 2.069 93 N HA -0.203 4.530 4.740 -0.011 0.000 0.191 93 N C 1.808 177.225 175.510 -0.154 0.000 1.031 93 N CA 1.928 54.855 53.050 -0.204 0.000 0.852 93 N CB -0.772 37.620 38.487 -0.157 0.000 1.018 93 N HN 0.531 nan 8.380 nan 0.000 0.423 94 c N 0.712 119.238 118.600 -0.123 0.000 2.481 94 c HA 0.297 4.861 4.570 -0.011 0.000 0.275 94 c C 2.551 176.533 174.090 -0.180 0.000 1.419 94 c CA 0.480 56.743 56.329 -0.109 0.000 1.773 94 c CB -1.312 41.163 42.510 -0.057 0.000 1.862 94 c HN 0.425 nan 8.230 nan 0.000 0.530 95 A N 0.566 123.310 122.820 -0.127 0.000 1.968 95 A HA -0.067 4.247 4.320 -0.011 0.000 0.217 95 A C 2.182 179.761 177.584 -0.008 0.000 1.169 95 A CA 1.300 53.342 52.037 0.008 0.000 0.638 95 A CB -0.376 18.619 19.000 -0.008 0.000 0.812 95 A HN 0.718 nan 8.150 nan 0.000 0.446 96 K N -0.193 120.102 120.400 -0.174 0.000 2.155 96 K HA -0.013 4.300 4.320 -0.011 0.000 0.203 96 K C 1.958 178.586 176.600 0.045 0.000 1.052 96 K CA 0.951 57.142 56.287 -0.161 0.000 0.948 96 K CB -0.041 32.154 32.500 -0.509 0.000 0.728 96 K HN 0.163 nan 8.250 nan 0.000 0.448 97 K N 1.153 121.523 120.400 -0.050 0.000 2.057 97 K HA -0.068 4.245 4.320 -0.011 0.000 0.206 97 K C 2.078 178.634 176.600 -0.072 0.000 1.050 97 K CA 1.187 57.475 56.287 0.001 0.000 0.935 97 K CB -0.187 32.324 32.500 0.019 0.000 0.715 97 K HN 0.110 nan 8.250 nan 0.000 0.439 98 I N 0.252 120.574 120.570 -0.413 0.000 2.072 98 I HA -0.279 3.884 4.170 -0.011 0.000 0.235 98 I C 2.365 178.370 176.117 -0.185 0.000 1.058 98 I CA 0.942 61.799 61.300 -0.739 0.000 1.320 98 I CB -0.618 36.666 38.000 -1.195 0.000 1.047 98 I HN -0.169 nan 8.210 nan 0.000 0.397 99 V N 0.367 120.284 119.914 0.006 0.000 2.439 99 V HA -0.334 3.780 4.120 -0.011 0.000 0.253 99 V C 2.577 178.787 176.094 0.193 0.000 1.074 99 V CA 2.235 64.662 62.300 0.212 0.000 1.076 99 V CB -0.528 31.600 31.823 0.509 0.000 0.664 99 V HN 0.402 nan 8.190 nan 0.000 0.461 100 S N -0.782 115.030 115.700 0.188 0.000 2.383 100 S HA -0.168 4.296 4.470 -0.011 0.000 0.227 100 S C 1.629 176.290 174.600 0.102 0.000 1.026 100 S CA 1.316 59.608 58.200 0.153 0.000 0.981 100 S CB -0.297 63.010 63.200 0.178 0.000 0.818 100 S HN 0.665 nan 8.310 nan 0.000 0.472 101 D N 0.618 121.083 120.400 0.109 0.000 2.081 101 D HA 0.006 4.639 4.640 -0.011 0.000 0.194 101 D C 1.654 177.989 176.300 0.058 0.000 0.986 101 D CA 1.606 55.663 54.000 0.094 0.000 0.837 101 D CB -0.312 40.564 40.800 0.127 0.000 0.985 101 D HN 0.526 nan 8.370 nan 0.000 0.448 102 G N -1.406 107.421 108.800 0.045 0.000 4.449 102 G HA2 -0.044 3.910 3.960 -0.011 0.000 0.195 102 G HA3 -0.044 3.910 3.960 -0.011 0.000 0.195 102 G C 0.659 175.570 174.900 0.018 0.000 0.806 102 G CA -0.272 44.844 45.100 0.028 0.000 0.774 102 G HN 0.078 nan 8.290 nan 0.000 0.508 103 N N 0.562 119.268 118.700 0.010 0.000 2.397 103 N HA 0.307 5.041 4.740 -0.011 0.000 0.190 103 N C 1.298 176.819 175.510 0.019 0.000 1.099 103 N CA 0.964 54.014 53.050 -0.000 0.000 0.876 103 N CB 1.886 40.346 38.487 -0.045 0.000 1.143 103 N HN 0.738 nan 8.380 nan 0.000 0.468 104 G N 1.803 110.624 108.800 0.034 0.000 2.545 104 G HA2 -0.281 3.673 3.960 -0.011 0.000 0.216 104 G HA3 -0.281 3.673 3.960 -0.011 0.000 0.216 104 G C 0.360 175.212 174.900 -0.080 0.000 1.314 104 G CA -0.035 45.113 45.100 0.080 0.000 0.906 104 G HN 0.099 nan 8.290 nan 0.000 0.563 105 M N 1.393 120.729 119.600 -0.440 0.000 2.686 105 M HA 0.009 4.483 4.480 -0.011 0.000 0.246 105 M C 1.987 178.075 176.300 -0.353 0.000 1.096 105 M CA 0.539 55.506 55.300 -0.555 0.000 1.076 105 M CB -0.408 31.012 32.600 -1.965 0.000 1.504 105 M HN 0.478 nan 8.290 nan 0.000 0.524 106 N N 0.724 119.289 118.700 -0.225 0.000 2.443 106 N HA -0.080 4.653 4.740 -0.011 0.000 0.184 106 N C 1.628 177.140 175.510 0.003 0.000 1.037 106 N CA 1.137 54.206 53.050 0.031 0.000 0.896 106 N CB -0.145 38.384 38.487 0.070 0.000 0.959 106 N HN 0.371 nan 8.380 nan 0.000 0.442 107 A N 0.471 123.213 122.820 -0.130 0.000 1.978 107 A HA -0.118 4.196 4.320 -0.011 0.000 0.220 107 A C 0.713 178.084 177.584 -0.355 0.000 1.170 107 A CA 0.662 52.488 52.037 -0.351 0.000 0.636 107 A CB -0.282 18.282 19.000 -0.726 0.000 0.810 107 A HN 0.274 nan 8.150 nan 0.000 0.448 108 W N -0.473 120.778 121.300 -0.083 0.000 2.332 108 W HA 0.377 5.031 4.660 -0.011 0.000 0.306 108 W C 0.947 177.503 176.519 0.062 0.000 1.149 108 W CA -0.781 56.553 57.345 -0.018 0.000 1.271 108 W CB 1.278 30.707 29.460 -0.053 0.000 1.243 108 W HN -0.010 nan 8.180 nan 0.000 0.459 109 V N 4.351 124.394 119.914 0.214 0.000 2.427 109 V HA -0.260 3.854 4.120 -0.011 0.000 0.248 109 V C 2.071 178.251 176.094 0.143 0.000 1.051 109 V CA 2.681 65.070 62.300 0.149 0.000 1.048 109 V CB -0.372 31.505 31.823 0.090 0.000 0.666 109 V HN 0.674 nan 8.190 nan 0.000 0.456 110 A N -1.697 121.225 122.820 0.170 0.000 2.016 110 A HA -0.204 4.110 4.320 -0.011 0.000 0.217 110 A C 1.895 179.521 177.584 0.070 0.000 1.162 110 A CA 1.359 53.454 52.037 0.097 0.000 0.662 110 A CB -0.727 18.359 19.000 0.143 0.000 0.812 110 A HN 0.825 nan 8.150 nan 0.000 0.450 111 W N 0.312 121.593 121.300 -0.032 0.000 2.494 111 W HA -0.002 4.651 4.660 -0.012 0.000 0.286 111 W C 2.187 178.644 176.519 -0.103 0.000 1.218 111 W CA 1.109 58.385 57.345 -0.115 0.000 1.313 111 W CB -0.056 29.302 29.460 -0.171 0.000 1.105 111 W HN 0.217 nan 8.180 nan 0.000 0.561 112 R N 0.478 121.142 120.500 0.273 0.000 2.096 112 R HA -0.226 4.108 4.340 -0.011 0.000 0.240 112 R C 1.727 177.911 176.300 -0.193 0.000 1.139 112 R CA 2.179 58.326 56.100 0.079 0.000 0.952 112 R CB -0.537 29.873 30.300 0.184 0.000 0.854 112 R HN 0.191 nan 8.270 nan 0.000 0.436 113 N N -0.192 118.417 118.700 -0.151 0.000 2.207 113 N HA -0.053 4.681 4.740 -0.011 0.000 0.182 113 N C 0.945 176.281 175.510 -0.291 0.000 1.020 113 N CA 1.234 54.175 53.050 -0.181 0.000 0.858 113 N CB 0.169 38.585 38.487 -0.119 0.000 0.991 113 N HN 0.270 nan 8.380 nan 0.000 0.427 114 R N -1.797 118.458 120.500 -0.407 0.000 2.531 114 R HA 0.383 4.716 4.340 -0.011 0.000 0.316 114 R C 0.485 176.483 176.300 -0.503 0.000 0.955 114 R CA 0.024 55.791 56.100 -0.556 0.000 1.120 114 R CB 0.406 30.074 30.300 -1.053 0.000 1.361 114 R HN 0.150 nan 8.270 nan 0.000 0.534 115 c N 0.352 118.626 118.600 -0.544 0.000 3.054 115 c HA 0.159 4.723 4.570 -0.011 0.000 0.527 115 c C 0.931 174.590 174.090 -0.718 0.000 1.347 115 c CA -0.504 55.509 56.329 -0.526 0.000 2.453 115 c CB 0.180 42.361 42.510 -0.548 0.000 3.406 115 c HN 0.316 nan 8.230 nan 0.000 0.562 116 K N 1.803 121.491 120.400 -1.187 0.000 2.441 116 K HA 0.230 4.543 4.320 -0.011 0.000 0.273 116 K C 1.000 177.306 176.600 -0.490 0.000 1.090 116 K CA 1.362 56.959 56.287 -1.151 0.000 1.158 116 K CB -0.471 31.435 32.500 -0.990 0.000 0.847 116 K HN 0.712 nan 8.250 nan 0.000 0.483 117 G N 3.056 111.680 108.800 -0.292 0.000 2.273 117 G HA2 -0.280 3.673 3.960 -0.011 0.000 0.280 117 G HA3 -0.280 3.673 3.960 -0.011 0.000 0.280 117 G C -0.015 174.824 174.900 -0.102 0.000 1.047 117 G CA 0.636 45.660 45.100 -0.125 0.000 0.869 117 G HN 0.926 nan 8.290 nan 0.000 0.502 118 T N -3.284 111.212 114.554 -0.098 0.000 2.907 118 T HA 0.576 4.919 4.350 -0.011 0.000 0.290 118 T C -0.285 174.428 174.700 0.022 0.000 1.066 118 T CA -0.050 62.026 62.100 -0.040 0.000 1.012 118 T CB 2.274 71.116 68.868 -0.043 0.000 1.184 118 T HN 0.247 nan 8.240 nan 0.000 0.522 119 D N 1.132 121.559 120.400 0.045 0.000 2.416 119 D HA 0.219 4.853 4.640 -0.011 0.000 0.240 119 D C 1.409 177.790 176.300 0.135 0.000 1.250 119 D CA -0.328 53.711 54.000 0.066 0.000 0.967 119 D CB 0.144 40.964 40.800 0.034 0.000 1.059 119 D HN 0.564 nan 8.370 nan 0.000 0.512 120 V N 1.118 121.138 119.914 0.177 0.000 3.541 120 V HA 0.001 4.114 4.120 -0.011 0.000 0.267 120 V C 1.541 177.814 176.094 0.297 0.000 1.213 120 V CA 0.554 63.044 62.300 0.317 0.000 1.149 120 V CB -0.374 31.581 31.823 0.221 0.000 0.822 120 V HN 0.476 nan 8.190 nan 0.000 0.462 121 Q N 0.798 120.703 119.800 0.174 0.000 2.541 121 Q HA 0.221 4.555 4.340 -0.011 0.000 0.215 121 Q C 1.629 177.690 176.000 0.102 0.000 0.977 121 Q CA 0.917 56.799 55.803 0.130 0.000 0.934 121 Q CB 0.085 28.873 28.738 0.084 0.000 0.988 121 Q HN 0.819 nan 8.270 nan 0.000 0.521 122 A N -1.543 121.332 122.820 0.091 0.000 2.574 122 A HA 0.141 4.454 4.320 -0.011 0.000 0.283 122 A C 0.226 177.695 177.584 -0.192 0.000 1.270 122 A CA -0.524 51.475 52.037 -0.063 0.000 0.945 122 A CB -0.139 18.773 19.000 -0.145 0.000 1.127 122 A HN 0.455 nan 8.150 nan 0.000 0.522 123 W N -0.984 120.348 121.300 0.054 0.000 2.714 123 W HA 0.300 4.953 4.660 -0.013 0.000 0.353 123 W C 1.209 177.749 176.519 0.035 0.000 0.999 123 W CA -0.103 57.276 57.345 0.057 0.000 1.629 123 W CB 0.545 30.059 29.460 0.090 0.000 1.106 123 W HN 0.403 nan 8.180 nan 0.000 0.545 124 I N -0.396 120.296 120.570 0.204 0.000 4.327 124 I HA 0.333 4.496 4.170 -0.011 0.000 0.331 124 I C 1.101 177.258 176.117 0.066 0.000 1.348 124 I CA -0.415 60.959 61.300 0.124 0.000 1.152 124 I CB -0.238 37.839 38.000 0.128 0.000 1.151 124 I HN -0.245 nan 8.210 nan 0.000 0.410 125 R N 1.630 122.154 120.500 0.039 0.000 2.489 125 R HA 0.462 4.796 4.340 -0.011 0.000 0.287 125 R C 0.806 177.106 176.300 -0.000 0.000 1.053 125 R CA 0.964 57.069 56.100 0.009 0.000 1.036 125 R CB 0.616 30.905 30.300 -0.018 0.000 0.966 125 R HN 0.402 nan 8.270 nan 0.000 0.432 126 G N 2.267 111.068 108.800 0.001 0.000 2.397 126 G HA2 -0.292 3.661 3.960 -0.011 0.000 0.211 126 G HA3 -0.292 3.661 3.960 -0.011 0.000 0.211 126 G C -0.019 174.882 174.900 0.002 0.000 1.077 126 G CA -0.113 44.985 45.100 -0.004 0.000 0.649 126 G HN 0.781 nan 8.290 nan 0.000 0.511 127 c N 2.637 121.243 118.600 0.010 0.000 2.637 127 c HA 0.651 5.215 4.570 -0.011 0.000 0.418 127 c C 1.001 175.097 174.090 0.009 0.000 1.319 127 c CA -0.774 55.561 56.329 0.010 0.000 1.949 127 c CB 0.183 42.703 42.510 0.016 0.000 2.639 127 c HN 0.554 nan 8.230 nan 0.000 0.594 128 R N 2.550 123.052 120.500 0.004 0.000 2.351 128 R HA 0.603 4.937 4.340 -0.011 0.000 0.318 128 R C -0.272 176.029 176.300 0.002 0.000 1.055 128 R CA 0.532 56.634 56.100 0.002 0.000 0.968 128 R CB -0.214 30.084 30.300 -0.002 0.000 0.974 128 R HN 0.635 nan 8.270 nan 0.000 0.439 129 L N 0.000 121.226 121.223 0.005 0.000 2.949 129 L HA 0.000 4.334 4.340 -0.011 0.000 0.249 129 L CA 0.000 54.843 54.840 0.004 0.000 0.813 129 L CB 0.000 42.068 42.059 0.016 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502